ChemicalBook CAS DataBase List 3452-97-9

3452-97-9

Name	3,5,5-Trimethyl-1-hexanol
CAS	3452-97-9
EINECS(EC#)	222-376-7
Molecular Formula	C9H20O
MDL Number	MFCD00036138
Molecular Weight	144.25
MOL File	3452-97-9.mol

Synonyms

3,5,5-TRIMETHYL-1-HEXANOL 3,5,5-TRIMETHYL HEXANOL 3,5,5-TRIMETHYL-N-HEXYL ALCOHOL FEMA 3324 ISONONANOL ISONONYL ALCOHOL NONYL ALCOHOL ,5,5-Trimethyl n-hexanol 3,5,5-trimethyl-1-hexano 3,5,5-trimethyl-hexan-1-ol 3,5,5-Trimethylhexan-1-ol i-nonyl i-nonylalcohol Nonylol Trimethyl-1-hexanol Trimethylhexyl alcohol 3,5,5-Trimethyl-1-Hexanol 3 3 5 5-TRIMETHYL-1-HEXANOL 85+% 3,5,5-Trimethyl-1-Hexanol,~90% 1-Hexanol, 3,5,5-trimethyl-

Chemical Properties

Melting point	6.15°C (estimate)
Boiling point	193-194 °C (lit.)
density	0.824 g/mL at 25 °C(lit.)
vapor pressure	2hPa at 20℃
FEMA	3324
refractive index	n20/D 1.432(lit.)
Fp	178 °F
storage temp.	Sealed in dry,Room Temperature
form	clear liquid
pka	15.13±0.10(Predicted)
color	Colorless to Almost colorless
Odor	at 10.00 % in dipropylene glycol. grassy green weedy floral earthy aldehydic hay straw leaf
biological source	synthetic
Odor Type	green
Water Solubility	450.1mg/L(20 ºC)
JECFA Number	268
Henry's Law Constant	4.1×10^-2 mol/(m³Pa) at 25℃, Yaws (2003)
Cosmetics Ingredients Functions	SOLVENT FRAGRANCE
InChI	1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChIKey	BODRLKRKPXBDBN-UHFFFAOYSA-N
SMILES	CC(CCO)CC(C)(C)C
LogP	3.7 at 25℃
Uses	Synthetic lubricants, additives to lubricating oils, wetting agent, softener in manufacture of various plastics, disinfectants and germicides. less more
CAS DataBase Reference	3452-97-9(CAS DataBase Reference)
NIST Chemistry Reference	1-Hexanol, 3,5,5-trimethyl-(3452-97-9)
EPA Substance Registry System	3452-97-9(EPA Substance)

Safety Data

Symbol(GHS)	GHS07,GHS08,GHS09
Signal word	Warning
Hazard statements	H315-H319-H373-H411
Precautionary statements	P260-P264-P273-P302+P352-P305+P351+P338-P314
Hazard Codes	Xn,N,Xi
Risk Statements	R36:Irritating to the eyes. R51/53:Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment . R22:Harmful if swallowed. less more
Safety Statements	S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice . S61:Avoid release to the environment. Refer to special instructions safety data sheet . less more
RIDADR	UN 3082 9/PG 3
WGK Germany	2
TSCA	TSCA listed
REACH Registrations	Active
HazardClass	9
PackingGroup	III
HS Code	29051990
Storage Class	10 - Combustible liquids
Hazard Classifications	Aquatic Chronic 2 Eye Irrit. 2 Skin Irrit. 2 STOT RE 2 Oral

Raw materials And Preparation Products

Hazard Information

Chemical Properties

3,5,5–1-Trimethyl-1-hexanol has a strong, oily-herbaceous odor. It becomes sweet on dilution.

Chemical Properties

Colorless liquid. Insoluble in water. Combustible.

Occurrence

Reported found in black currants (buds) and crab.

Definition

ChEBI:3,5,5-Trimethyl-1-hexanol is an aliphatic alcohol.

Preparation

By oxo reaction of diisobutylene to the corresponding aldehyde, from which the alcohol is prepared by hydrogenation.

Production Methods

3,5,5-Trimethylhexanol is prepared from diisobutene by the oxo process. This alcohol is also a minor component of isononyl alcohol.

Aroma threshold values

Aroma characteristics at 5.0%: green, floral, herbal, cooling, camphoreous, woody, melon and berry.

Taste threshold values

Taste characteristics at 10 ppm: green, cooling, herbal, woody, musty, berry, melon, with minty nuances.

General Description

3,5,5-Trimethyl-1-hexanol is a branched chain saturated alcohol that is commonly used as a fragrance ingredient. It occurs naturally in Lycii fructus.

Flammability and Explosibility

Notclassified

References

[1] Synthetic Communications, 2014, vol. 44, # 2, p. 280 - 288
[2] Patent: WO2004/26800, 2004, A1. Location in patent: Page 5; 6
[3] Patent: US2004/15007, 2004, A1. Location in patent: Page 5
[4] Patent: WO2006/136471, 2006, A1. Location in patent: Page/Page column 25-26

Material Safety Data Sheet(MSDS)

Spectrum Detail

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